含空位缺陷的碳纳米锥拉伸力学特性研究

摘要

结合AIREBO势能函数，采用分子动力学方法，对含空位缺陷的碳纳米锥作了拉伸模拟试验，获得了其拉伸过程中的构型演变以及载荷-应变关系曲线、载荷极限和应变极限等力学特性。结果表明，当缺陷中心与锥顶的距离小到某一临界值时，与无缺陷时相比，载荷极限和应变极限都明显减少，然而缺陷中心与锥顶的距离进一步减少时，载荷极限和应变极限却下降很少；如果缺陷中心与锥顶的距离维持在临界值并且缺陷的数目增加，载荷极限和应变极限的变化也很小；缺陷的长度增加时，载荷极限和应变极限都有所下降，但不如缺陷中心到锥顶间距离变化对载荷极限和应变极限的影响大。%Combined with AIREBO potential, the tensile tests of nanocone with vacancy defects are given using the molecular dy-namics method. The configuration evolution and mechanical properties, including the relationship curves between load and strain, load limit and strain limit in the process of drawing are obtained. The results are as fol ows:When the distance between the center of the defect and the apex of the nanocone is reduced to a critical value, the load limit and strain limit decrease obviously. However, if the distance is further reduced, the load limit and strain limit decrease little;If the distance is maintained at the critical value and the number of the defects increase, the load limit and strain limit also change little;When the length of the defect increase, both limits decrease in a certain range. However, the influence of the length is less than that of the distance between the center of defect and the apex of nanocone in load limit and strain limit.